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MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery

Saian Chen, Aziguli Wulamu, Qiping Zou, Han Zheng, Wen Li, Xi Guo, Han Chen, Taohong Zhang, Ying Zhang

2023Journal of Molecular Graphics and Modelling47 citationsDOI

Topics & Concepts

InterpretabilityComputer scienceArtificial neural networkMechanism (biology)GraphData miningArtificial intelligenceEmbeddingGeneralizationComputationMachine learningTheoretical computer scienceAlgorithmMathematicsEpistemologyMathematical analysisPhilosophyComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics
MD-GNN: A mechanism-data-driven graph neural network for molecular properties prediction and new material discovery | Litcius